1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine

C18H21F2N3 — CID 171334559

IUPAC1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine
SMILESCc1ccncc1CN1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H21F2N3/c1-14-4-5-21-11-16(14)13-23-8-6-22(7-9-23)12-15-2-3-17(19)10-18(15)20/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyLJSMYKQUUIZNHP-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.99
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine

1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine (PubChem CID 171334559) has the molecular formula C18H21F2N3 and a molecular weight of 317.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine
PubChem CID171334559
Molecular FormulaC18H21F2N3
Molecular Weight317.38 g/mol
Exact Mass317.17
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine
SMILESCc1ccncc1CN1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C18H21F2N3/c1-14-4-5-21-11-16(14)13-23-8-6-22(7-9-23)12-15-2-3-17(19)10-18(15)20/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyLJSMYKQUUIZNHP-UHFFFAOYSA-N
XLogP2.99
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine (CID 171334559) is 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine is Cc1ccncc1CN1CCN(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine?
The InChIKey is LJSMYKQUUIZNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3/c1-14-4-5-21-11-16(14)13-23-8-6-22(7-9-23)12-15-2-3-17(19)10-18(15)20/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine?
1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine has a molecular weight of 317.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-[(4-methyl-3-pyridinyl)methyl]piperazine is sourced from PubChem (CID 171334559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).